4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide

C30H36N2O2 — CID 59361020

IUPAC4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c(C(CCN2C([2H])([2H])C([2H])([2H])C(O)(c3ccc(C)cc3)C([2H])([2H])C2([2H])[2H])(C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C30H36N2O2/c1-24-14-16-25(17-15-24)29(34)18-21-32(22-19-29)23-20-30(28(33)31(2)3,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,34H,18-23H2,1-3H3/i2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,18D2,19D2,21D2,22D2
InChIKeyMUKGYYFUUFOKCM-CZIZHCSCSA-N
MW480.78 g/mol
LogP4.74
Rot. Bonds9

About 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide

4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide (PubChem CID 59361020) has the molecular formula C30H36N2O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide.

Molecular Properties

Compound Name4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide
PubChem CID59361020
Molecular FormulaC30H36N2O2
Molecular Weight480.78 g/mol
Exact Mass480.43
IUPAC Name4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c(C(CCN2C([2H])([2H])C([2H])([2H])C(O)(c3ccc(C)cc3)C([2H])([2H])C2([2H])[2H])(C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C30H36N2O2/c1-24-14-16-25(17-15-24)29(34)18-21-32(22-19-29)23-20-30(28(33)31(2)3,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,34H,18-23H2,1-3H3/i2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,18D2,19D2,21D2,22D2
InChIKeyMUKGYYFUUFOKCM-CZIZHCSCSA-N
XLogP4.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide?
The IUPAC name of 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide (CID 59361020) is 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide.
What is the SMILES notation for 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide?
The canonical SMILES for 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide is [2H]c1c([2H])c([2H])c(C(CCN2C([2H])([2H])C([2H])([2H])C(O)(c3ccc(C)cc3)C([2H])([2H])C2([2H])[2H])(C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide?
The InChIKey is MUKGYYFUUFOKCM-CZIZHCSCSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-24-14-16-25(17-15-24)29(34)18-21-32(22-19-29)23-20-30(28(33)31(2)3,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,34H,18-23H2,1-3H3/i2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,18D2,19D2,21D2,22D2.
What are the key properties of 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide?
4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide has a molecular weight of 480.78 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,3,3,5,5,6,6-octadeuterio-4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(trideuteriomethyl)butanamide is sourced from PubChem (CID 59361020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).